1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one

C25H39N5O2S — CID 118985467

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one
SMILESCCNc1nc(SC)nc(N(CC)C(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C25H39N5O2S/c1-11-26-21-27-22(29-23(28-21)33-10)30(12-2)15(3)19(31)16-13-17(24(4,5)6)20(32)18(14-16)25(7,8)9/h13-15,32H,11-12H2,1-10H3,(H,26,27,28,29)
InChIKeyFPVOPIRYOPRGAR-UHFFFAOYSA-N
MW473.69 g/mol
LogP5.42
Rot. Bonds8

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one (PubChem CID 118985467) has the molecular formula C25H39N5O2S and a molecular weight of 473.69 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one
PubChem CID118985467
Molecular FormulaC25H39N5O2S
Molecular Weight473.69 g/mol
Exact Mass473.28
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one
SMILESCCNc1nc(SC)nc(N(CC)C(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C25H39N5O2S/c1-11-26-21-27-22(29-23(28-21)33-10)30(12-2)15(3)19(31)16-13-17(24(4,5)6)20(32)18(14-16)25(7,8)9/h13-15,32H,11-12H2,1-10H3,(H,26,27,28,29)
InChIKeyFPVOPIRYOPRGAR-UHFFFAOYSA-N
XLogP5.42
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one (CID 118985467) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one is CCNc1nc(SC)nc(N(CC)C(C)C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one?
The InChIKey is FPVOPIRYOPRGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2S/c1-11-26-21-27-22(29-23(28-21)33-10)30(12-2)15(3)19(31)16-13-17(24(4,5)6)20(32)18(14-16)25(7,8)9/h13-15,32H,11-12H2,1-10H3,(H,26,27,28,29).
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one has a molecular weight of 473.69 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]propan-1-one is sourced from PubChem (CID 118985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).